CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109035_p0_t0 (9680)

Formula C₃₂H₃₅N₇O₂

MW 549.67

InChIKey ZOEJZIHCXUGXDW-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 81

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.38

logP 4.5989

PSA 98.32

MR 169.181

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.59351

PM7_Total_Energy_ev -6294.70114

PM7_Electronic_Energy_ev -67650.51757

PM7_Dipole_Debye 2.03614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.542

PM7_LUMO_Energy_ev -0.808

PM7_COSMO_Area_square_ang 517.43

PM7_COSMO_Volue_cubic_ang 696.36

PM7_Electron_Affinity_ev 0.808

PM7_Ionization_Energy_ev 8.542

PM7_Energy_Gap_ev 7.734

PM7_Global_Hardness_ev 3.867

PM7_Global_Softness_ev 0.2585983966899405

PM7_Chemical_Potential_ev -4.675

PM7_Electronigativity_ev 4.675

PM7_Back_Donation_Energy_ev -0.96675

PM7_Electrophilicity_ev 2.8259147918282905

OPENEYE_Name (5~{S})-5-(2-phenylethyl)-3-(3-pyrrolidin-1-ylpropyl)-1-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]imidazolidine-2,4-dione

SMILES c1ccc(cc1)CCC2C(=O)N(C(=O)N2Cc3ccc(cc3)c4ccccc4c5nn[nH]n5)CCCN6CCCC6

Canonical_SMILES O=C1N(CCCN2CCCC2)C(=O)N([C@H]1CCc1ccccc1)Cc1ccc(cc1)c1ccccc1c1n[nH]nn1

InChI 1/C32H35N7O2/c40-31-29(18-15-24-9-2-1-3-10-24)39(32(41)38(31)22-8-21-37-19-6-7-20-37)23-25-13-16-26(17-14-25)27-11-4-5-12-28(27)30-33-35-36-34-30/h1-5,9-14,16-17,29H,6-8,15,18-23H2,(H,33,34,35,36)/f/h35H

InChI_3D 1S/C32H35N7O2/c40-31-29(18-15-24-9-2-1-3-10-24)39(32(41)38(31)22-8-21-37-19-6-7-20-37)23-25-13-16-26(17-14-25)27-11-4-5-12-28(27)30-33-35-36-34-30/h1-5,9-14,16-17,29H,6-8,15,18-23H2,(H,33,34,35,36)/t29-/m0/s1

AuxInfo 1/1/N:1,4,5,2,3,22,23,30,10,11,6,7,12,13,27,8,9,29,24,25,32,31,28,17,18,14,15,16,26,19,20,21,33,34,35,36,39,37,38,40,41/E:(2,3)(6,7)(9,10)(13,14)(16,17)(19,20)(33,34)(35,36)/F:1,4,5,2,3,22,23,30,10,11,6,7,12,13,27,8,9,29,24,25,32,31,28,17,18,14,15,16,26,19,20,21,34,33,36,35,39,37,38,40,41/E:(2,3)(6,7)(9,10)(13,14)(16,17)(19,20)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;s8d9;d6s14;d7s15;d10s11;s12d13;s16;;;;s22;s22;s23;s20;s17;s18;s26s27;;s30;s30;s19;d19;d33;s34s35;s20s21s31;s21s26s28;s24s25s32;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s36;/rC:-5.8641,-10.1044,0;-2.8635,.929,0;-2.1225,1.6006,0;-5.9669,-9.1097,0;-4.9537,-10.518,0;-2.658,-.0497,0;-1.1664,1.2904,0;-.3911,-2.3812,0;-2.0891,-2.7377,0;-5.1509,-8.5226,0;-4.1377,-9.931,0;-.1846,-3.365,0;-1.8825,-3.7214,0;-1.3423,-2.0725,0;-1.7018,-.3599,0;-.9512,.3086,0;-4.2322,-8.9303,0;-.9292,-4.0401,0;;-.6939,-7.6097,0;.3975,-6.41,0;4.0469,-11.5071,0;4.7221,-10.7674,0;3.1373,-11.0919,0;4.2292,-9.8955,0;-1.1881,-6.7403,0;-3.4204,-8.3463,0;-.7238,-5.0187,0;-2.6087,-7.7623,0;1.7658,-8.7514,0;1.0261,-8.0784,0;2.5054,-9.4244,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;.2865,-7.4054,0;-.5183,-5.9974,0;3.2451,-10.0974,0;-1.1055,-8.521,0;1.2662,-5.9146,0;-6.27,-10.3964,0;-3.3391,1.0833,0;-2.2274,2.0895,0;-6.423,-8.9048,0;-4.9044,-11.0156,0;-3.0299,-.3839,0;-.796,1.6263,0;-.0191,-2.047,0;-2.564,-2.5813,0;-5.2023,-8.0253,0;-3.6825,-10.1378,0;.291,-3.5193,0;-2.2559,-4.0539,0;4.4492,-11.8041,0;3.7933,-11.938,0;5.129,-10.4769,0;5.0538,-11.1415,0;2.9793,-11.5663,0;2.6488,-10.9854,0;4.0784,-9.4188,0;4.6877,-9.696,0;-1.5217,-6.3679,0;-3.7124,-7.9404,0;-3.1284,-8.7522,0;-.2345,-4.916,0;-1.2131,-5.1215,0;-2.3167,-8.1682,0;-2.9007,-7.3564,0;2.1023,-8.3816,0;1.4293,-9.1212,0;.6896,-8.4483,0;1.3626,-7.7086,0;2.8419,-9.0545,0;2.169,-9.7942,0;2.0955,.1538,0;

Duplicates CHEMBL109035_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109035_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109035_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109035_p0_t0.sdf

Formula	C₃₂H₃₅N₇O₂
MW	549.67
InChIKey	ZOEJZIHCXUGXDW-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	81
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.38
logP	4.5989
PSA	98.32
MR	169.181
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.59351
PM7_Total_Energy_ev	-6294.70114
PM7_Electronic_Energy_ev	-67650.51757
PM7_Dipole_Debye	2.03614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.542
PM7_LUMO_Energy_ev	-0.808
PM7_COSMO_Area_square_ang	517.43
PM7_COSMO_Volue_cubic_ang	696.36
PM7_Electron_Affinity_ev	0.808
PM7_Ionization_Energy_ev	8.542
PM7_Energy_Gap_ev	7.734
PM7_Global_Hardness_ev	3.867
PM7_Global_Softness_ev	0.2585983966899405
PM7_Chemical_Potential_ev	-4.675
PM7_Electronigativity_ev	4.675
PM7_Back_Donation_Energy_ev	-0.96675
PM7_Electrophilicity_ev	2.8259147918282905
OPENEYE_Name	(5~{S})-5-(2-phenylethyl)-3-(3-pyrrolidin-1-ylpropyl)-1-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]imidazolidine-2,4-dione
SMILES	c1ccc(cc1)CCC2C(=O)N(C(=O)N2Cc3ccc(cc3)c4ccccc4c5nn[nH]n5)CCCN6CCCC6
Canonical_SMILES	O=C1N(CCCN2CCCC2)C(=O)N([C@H]1CCc1ccccc1)Cc1ccc(cc1)c1ccccc1c1n[nH]nn1
InChI	1/C32H35N7O2/c40-31-29(18-15-24-9-2-1-3-10-24)39(32(41)38(31)22-8-21-37-19-6-7-20-37)23-25-13-16-26(17-14-25)27-11-4-5-12-28(27)30-33-35-36-34-30/h1-5,9-14,16-17,29H,6-8,15,18-23H2,(H,33,34,35,36)/f/h35H
InChI_3D	1S/C32H35N7O2/c40-31-29(18-15-24-9-2-1-3-10-24)39(32(41)38(31)22-8-21-37-19-6-7-20-37)23-25-13-16-26(17-14-25)27-11-4-5-12-28(27)30-33-35-36-34-30/h1-5,9-14,16-17,29H,6-8,15,18-23H2,(H,33,34,35,36)/t29-/m0/s1
AuxInfo	1/1/N:1,4,5,2,3,22,23,30,10,11,6,7,12,13,27,8,9,29,24,25,32,31,28,17,18,14,15,16,26,19,20,21,33,34,35,36,39,37,38,40,41/E:(2,3)(6,7)(9,10)(13,14)(16,17)(19,20)(33,34)(35,36)/F:1,4,5,2,3,22,23,30,10,11,6,7,12,13,27,8,9,29,24,25,32,31,28,17,18,14,15,16,26,19,20,21,34,33,36,35,39,37,38,40,41/E:(2,3)(6,7)(9,10)(13,14)(16,17)(19,20)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;s8d9;d6s14;d7s15;d10s11;s12d13;s16;;;;s22;s22;s23;s20;s17;s18;s26s27;;s30;s30;s19;d19;d33;s34s35;s20s21s31;s21s26s28;s24s25s32;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s36;/rC:-5.8641,-10.1044,0;-2.8635,.929,0;-2.1225,1.6006,0;-5.9669,-9.1097,0;-4.9537,-10.518,0;-2.658,-.0497,0;-1.1664,1.2904,0;-.3911,-2.3812,0;-2.0891,-2.7377,0;-5.1509,-8.5226,0;-4.1377,-9.931,0;-.1846,-3.365,0;-1.8825,-3.7214,0;-1.3423,-2.0725,0;-1.7018,-.3599,0;-.9512,.3086,0;-4.2322,-8.9303,0;-.9292,-4.0401,0;;-.6939,-7.6097,0;.3975,-6.41,0;4.0469,-11.5071,0;4.7221,-10.7674,0;3.1373,-11.0919,0;4.2292,-9.8955,0;-1.1881,-6.7403,0;-3.4204,-8.3463,0;-.7238,-5.0187,0;-2.6087,-7.7623,0;1.7658,-8.7514,0;1.0261,-8.0784,0;2.5054,-9.4244,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;.2865,-7.4054,0;-.5183,-5.9974,0;3.2451,-10.0974,0;-1.1055,-8.521,0;1.2662,-5.9146,0;-6.27,-10.3964,0;-3.3391,1.0833,0;-2.2274,2.0895,0;-6.423,-8.9048,0;-4.9044,-11.0156,0;-3.0299,-.3839,0;-.796,1.6263,0;-.0191,-2.047,0;-2.564,-2.5813,0;-5.2023,-8.0253,0;-3.6825,-10.1378,0;.291,-3.5193,0;-2.2559,-4.0539,0;4.4492,-11.8041,0;3.7933,-11.938,0;5.129,-10.4769,0;5.0538,-11.1415,0;2.9793,-11.5663,0;2.6488,-10.9854,0;4.0784,-9.4188,0;4.6877,-9.696,0;-1.5217,-6.3679,0;-3.7124,-7.9404,0;-3.1284,-8.7522,0;-.2345,-4.916,0;-1.2131,-5.1215,0;-2.3167,-8.1682,0;-2.9007,-7.3564,0;2.1023,-8.3816,0;1.4293,-9.1212,0;.6896,-8.4483,0;1.3626,-7.7086,0;2.8419,-9.0545,0;2.169,-9.7942,0;2.0955,.1538,0;
Duplicates	CHEMBL109035_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109035_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109035_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109035_p0_t0.sdf